Mathematical Methods in Quantum Molecular Dynamics

Mathematical Methods in Quantum Molecular Dynamics

The workshop brought together chemists developing mathematical and computational tools for studying the motion of atoms in polyatomic molecules and mathematicians interested in numerical methods for highdimensional problems and semiclassical mechanics. Quantum and semiclassical methods applicable to diatomic molecules are well known and widely used, but the outstanding problem in this field is ...

Workshop on Mathematical Methods in Quantum Molecular Dynamics 28 April – 3 May 2013 MEALS

(in alphabetic order by speaker surname) Speaker: Gustavo Avila (Queen’s University) Title: Solving the Schrodinger equation using Smolyak interpolants Abstract: Interpolation on sparse grids using the Smolyak idea has been used to compute the vibrational levels of CH2O. The complete Watson kinetic energy operator was used. Standard collocation methods require solving a generalized eigenvalue p...

Numerical Methods for Quantum Molecular Dynamics

The time-dependent Schrödinger equationmodels the quantumnature ofmolecular processes. Numerical simulations of these models help in understanding and predicting the outcome of chemical reactions. In this thesis, several numerical algorithms for evolving the Schrödinger equation with an explicitly time-dependent Hamiltonian are studied and their performance is compared for the example of a pump...

Mathematical Methods in Quantum Mechanics

Mathematical Methods in Quantum Mechanics